N-{[3-(2-ethoxyethoxy)phenyl]methyl}-4-(2-phenoxyethoxy)aniline

• ChemBase ID: 29374
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: N(c1ccc(cc1)OCCOc1ccccc1)Cc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)CNc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C25H29NO4/c1-2-27-15-16-30-25-10-6-7-21(19-25)20-26-22-11-13-24(14-12-22)29-18-17-28-23-8-4-3-5-9-23/h3-14,19,26H,2,15-18,20H2,1H3
• InChIKey: BXXROSALZZXUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-ethoxyethoxy)phenyl]methyl}-4-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-{[3-(2-ethoxyethoxy)phenyl]methyl}-4-(2-phenoxyethoxy)aniline
• Synonyms: N-[3-(2-Ethoxyethoxy)benzyl]-4-(2-phenoxyethoxy)-aniline

Database IDs

• MDL Number: MFCD10687979
• PubChem SID: 160992681
• PubChem CID: 28308688

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.705521
• LogD (pH = 7.4): 4.807566
• Log P: 4.8090367
• Molar Refractivity: 120.1351 cm^3
• Polarizability: 46.272537 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false